N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

C26H19FN4O2S2 — CID 2373645

IUPACN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)c3ccccc3n2)cc1
InChIInChI=1S/C26H19FN4O2S2/c1-33-19-12-8-17(9-13-19)23-14-21(20-4-2-3-5-22(20)28-23)24(32)29-25-30-31-26(35-25)34-15-16-6-10-18(27)11-7-16/h2-14H,15H2,1H3,(H,29,30,32)
InChIKeyKNRJJBMYVKDCCS-UHFFFAOYSA-N
MW502.60 g/mol
LogP6.45
Rot. Bonds7

About N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 2373645) has the molecular formula C26H19FN4O2S2 and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
PubChem CID2373645
Molecular FormulaC26H19FN4O2S2
Molecular Weight502.60 g/mol
Exact Mass502.09
IUPAC NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)c3ccccc3n2)cc1
InChIInChI=1S/C26H19FN4O2S2/c1-33-19-12-8-17(9-13-19)23-14-21(20-4-2-3-5-22(20)28-23)24(32)29-25-30-31-26(35-25)34-15-16-6-10-18(27)11-7-16/h2-14H,15H2,1H3,(H,29,30,32)
InChIKeyKNRJJBMYVKDCCS-UHFFFAOYSA-N
XLogP6.45
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dimethoxyphenyl)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide
CID 2930945
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylquinoline-4-carboxamide
CID 5111943
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
CID 1008889
N-(2-(4-fluorophenyl)-4-oxothiazolidin-3-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 132277857
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide
CID 1293982
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 1312158
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-phenylquinoline-4-carboxamide
CID 4445088
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethoxy)benzamide
CID 44088000
2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 2308374
N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyquinoline-4-carboxamide
CID 16676215
2-(3,4-dimethoxyphenyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 1221040
2-(2,2-dimethyl-1-phenylpropyl)-4-[(6-fluoroquinolin-2-yl)methoxy]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 57911923

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (CID 2373645) is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)c3ccccc3n2)cc1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is KNRJJBMYVKDCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O2S2/c1-33-19-12-8-17(9-13-19)23-14-21(20-4-2-3-5-22(20)28-23)24(32)29-25-30-31-26(35-25)34-15-16-6-10-18(27)11-7-16/h2-14H,15H2,1H3,(H,29,30,32).
What are the key properties of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 2373645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).